(11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one

C12H20O4 — CID 11096365

IUPAC(11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one
SMILESC[C@@H]1CCCCCC2(CC(=O)O1)OCCO2
InChIInChI=1S/C12H20O4/c1-10-5-3-2-4-6-12(9-11(13)16-10)14-7-8-15-12/h10H,2-9H2,1H3/t10-/m1/s1
InChIKeyPTSRERSBXMPYIC-SNVBAGLBSA-N
MW228.29 g/mol
LogP2.02
Rot. Bonds

About (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one

(11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one (PubChem CID 11096365) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one.

Molecular Properties

Compound Name(11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one
PubChem CID11096365
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one
SMILESC[C@@H]1CCCCCC2(CC(=O)O1)OCCO2
InChIInChI=1S/C12H20O4/c1-10-5-3-2-4-6-12(9-11(13)16-10)14-7-8-15-12/h10H,2-9H2,1H3/t10-/m1/s1
InChIKeyPTSRERSBXMPYIC-SNVBAGLBSA-N
XLogP2.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Octadecanoic acid, 1,4-dioxaspiro[4.5]dec-2-ylmethyl ester
CID 57375926
Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541241
1,2-Isopropylidene-3-decanoylglycerol
CID 171586
Methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
CID 53317999
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
Decanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 623166
2-(2-Pentadecyl-1,3-dioxolan-2-yl)acetic acid
CID 44472826
8a-Methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one
CID 11769237
3-Octanoyloxy-4-butanolide
CID 14574411
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl Octanoate
CID 11230661
2-(2-nonyl-1,3-dioxolan-2-yl)acetic Acid
CID 11288385
Ethyl (2-propyl-1,3-dioxolan-2-yl)acetate
CID 14505110

Frequently Asked Questions

What is the IUPAC name of (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one?
The IUPAC name of (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one (CID 11096365) is (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one.
What is the SMILES notation for (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one?
The canonical SMILES for (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one is C[C@@H]1CCCCCC2(CC(=O)O1)OCCO2.
What is the InChIKey of (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one?
The InChIKey is PTSRERSBXMPYIC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20O4/c1-10-5-3-2-4-6-12(9-11(13)16-10)14-7-8-15-12/h10H,2-9H2,1H3/t10-/m1/s1.
What are the key properties of (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one?
(11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one has a molecular weight of 228.29 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one is sourced from PubChem (CID 11096365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).